MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03131497

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(CC)c1ccccc1NC(=O)COc1cc(OC)ccc1

InChI:

InChI=1/C17H19NO4/c1-3-21-16-10-5-4-9-15(16)18-17(19)12-22-14-8-6-7-13(11-14)20-2/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.128 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.85966	SlogP: 3.1114	Reactive groups: 0

Topological Properties
Globularity: 0.013506	Sterimol/B1: 1.969	Sterimol/B2: 2.32536	Sterimol/B3: 3.13432
Sterimol/B4: 8.76427	Sterimol/L: 17.9791

Surface and Volume Properties
Accessible surface: 595.004	Positive charged surface: 403.354	Negative charged surface: 191.651	Volume: 295.25
Hydrophobic surface: 505.555	Hydrophilic surface: 89.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.